(3S,4R)-3-ethoxy-4-nitrothiolane 1,1-dioxide

C6H11NO5S — CID 40537704

IUPAC(3S,4R)-3-ethoxy-4-nitrothiolane 1,1-dioxide
SMILESCCO[C@@H]1CS(=O)(=O)C[C@@H]1[N+](=O)[O-]
InChIInChI=1S/C6H11NO5S/c1-2-12-6-4-13(10,11)3-5(6)7(8)9/h5-6H,2-4H2,1H3/t5-,6+/m0/s1
InChIKeyQAOBFUPTBFUFME-NTSWFWBYSA-N
MW209.22 g/mol
LogP-0.53
Rot. Bonds3

About (3S,4R)-3-ethoxy-4-nitrothiolane 1,1-dioxide

(3S,4R)-3-ethoxy-4-nitrothiolane 1,1-dioxide (PubChem CID 40537704) has the molecular formula C6H11NO5S and a molecular weight of 209.22 g/mol. Its IUPAC name is (3S,4R)-3-ethoxy-4-nitrothiolane 1,1-dioxide.

Molecular Properties

Compound Name(3S,4R)-3-ethoxy-4-nitrothiolane 1,1-dioxide
PubChem CID40537704
Molecular FormulaC6H11NO5S
Molecular Weight209.22 g/mol
Exact Mass209.04
IUPAC Name(3S,4R)-3-ethoxy-4-nitrothiolane 1,1-dioxide
SMILESCCO[C@@H]1CS(=O)(=O)C[C@@H]1[N+](=O)[O-]
InChIInChI=1S/C6H11NO5S/c1-2-12-6-4-13(10,11)3-5(6)7(8)9/h5-6H,2-4H2,1H3/t5-,6+/m0/s1
InChIKeyQAOBFUPTBFUFME-NTSWFWBYSA-N
XLogP-0.53
TPSA86.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.22
LogP ≤ 5-0.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S,4R)-3-ethoxy-4-nitrothiolane 1,1-dioxide?
The IUPAC name of (3S,4R)-3-ethoxy-4-nitrothiolane 1,1-dioxide (CID 40537704) is (3S,4R)-3-ethoxy-4-nitrothiolane 1,1-dioxide.
What is the SMILES notation for (3S,4R)-3-ethoxy-4-nitrothiolane 1,1-dioxide?
The canonical SMILES for (3S,4R)-3-ethoxy-4-nitrothiolane 1,1-dioxide is CCO[C@@H]1CS(=O)(=O)C[C@@H]1[N+](=O)[O-].
What is the InChIKey of (3S,4R)-3-ethoxy-4-nitrothiolane 1,1-dioxide?
The InChIKey is QAOBFUPTBFUFME-NTSWFWBYSA-N. The full InChI is InChI=1S/C6H11NO5S/c1-2-12-6-4-13(10,11)3-5(6)7(8)9/h5-6H,2-4H2,1H3/t5-,6+/m0/s1.
What are the key properties of (3S,4R)-3-ethoxy-4-nitrothiolane 1,1-dioxide?
(3S,4R)-3-ethoxy-4-nitrothiolane 1,1-dioxide has a molecular weight of 209.22 g/mol, XLogP of -0.53, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-3-ethoxy-4-nitrothiolane 1,1-dioxide is sourced from PubChem (CID 40537704), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).